input word = C00005916

Metabolite InformationStructural formula
Name Kaempferol 3-(2'''-sinapylsophoroside)-7-glucoside
Formula C44H50O25
Mw 978.26411715
CAS RN 82540-86-1,112294-86-7
C_ID C00005916 ,
InChIKey YXXQWPJFPHUNRF-FUEPARONNA-N
InChICode InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30+,31+,32+,34-,35+,36-,37+,40+,41+,42+,43-,44-/m0/s1
SMILES c1(cc(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)OC(=O)/C=C/c1cc(c(c(c1)OC)O)OC)c1ccc(cc1)O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeBrassica napus Ref.
PlantaeCruciferaeBrassica oleracea Ref.
PlantaeCruciferaeBrassica rapa Ref.
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